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Auto-FOX 0.10.2

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@BvB93 BvB93 released this 31 Aug 15:30
· 117 commits to master since this release
0.10.2
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What's Changed

  • REL: Update master branch after release (0.10.1) by @BvB93 in #261
  • BUG: Fix atom-pairs not being sorted if certain parameters are guessed by @BvB93 in #262
  • ENH: Add a workflow for computing Debye scattering by @BvB93 in #263
  • BUG: Fix PES-averaged ARMC failing to create multiple ParamMapping columns by @BvB93 in #264
  • BUG: Fix PA-ARMC not correctly reshaping the acceptance array by @BvB93 in #265
  • BUG: Fix the param columns being incorrectly written to the .hdf5 file by @BvB93 in #266
  • BUG: Transpose the axes when returning in get_multi_lig_center by @BvB93 in #267
  • ENH: Store the git commit hash of auto-FOX in the ARMC .hdf5 file by @BvB93 in #268
  • ENH: Print the offending atoms whenever the ARMC constraint-resolver fails by @BvB93 in #269
  • BUG: Fix the ARMC constraints solver falsely rejecting moves due to 0 division by @BvB93 in #270
  • ENH: Export warnings to the logger when running ARMC by @BvB93 in #271
  • BUG: Fix DataFrame.loc indexing failing when passed a 2-tuple by @BvB93 in #272
  • BUG: Fix only settings not being properly updated for PES-averaged ARMC by @BvB93 in #273
  • TST: Enable windows tests by @BvB93 in #274
  • BUG: Fix improper dihedral-indices being incorrectly sorted by @BvB93 in #275
  • ENH: Allow the .xyz parser to handle empty lines by @BvB93 in #277
  • ENH: Add special casing for zero-division in the ARMC error func by @BvB93 in #278
  • BUG: Do not directly rely on PLAMS for obtaining the Boost ArgumentError type by @BvB93 in #279

Full Changelog: 0.10.1...0.10.2

Contributors

BvB93
Assets 2